NPASS Compound

Natural Product: NPC66056

Natural Product ID	NPC66056
Common Name ? The InCHIKey will be temporarily assigned as the "Common Name" if no IUPAC name or alternative short name is available.	HMQLHCKDYUUVRG-DOYYFJRQSA-N
IUPAC Name	n.a.
Synonyms
Synthetic Gene Cluster	n.a.
ChEMBL Identifier	n.a.
PubChem CID	n.a.
Chemical Classification	CHEMONTID:0000000 [Organic compounds] [CHEMONTID:0000012] Lipids and lipid-like molecules [CHEMONTID:0000258] Steroids and steroid derivatives [CHEMONTID:0001013] Steroidal glycosides [CHEMONTID:0002364] Steroidal saponins

The Chemical Classification was calculated by Classyfire, a software for chemical taxonomy calculation. Reference: DOI:10.1186/s13321-016-0174-y.

Chemical Representations

RDKit 3D 158167 0 0 0 0 0 0 0 0999 V2000 12.4482 -2.3417 -4.5323 C 0 0 0 0 0 0 0 0 0 0 0 0 12.6080 -1.2035 -3.5378 C 0 0 2 0 0 0 0 0 0 0 0 0 12.7395 -1.8113 -2.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 12.5814 -0.6665 -1.1628 C 0 0 0 0 0 0 0 0 0 0 0 0 11.2077 -0.0646 -1.4854 C 0 0 2 0 0 0 0 0 0 0 0 0 10.7570 0.7764 -0.3043 C 0 0 2 0 0 0 0 0 0 0 0 0 11.9109 1.3718 0.4560 C 0 0 0 0 0 0 0 0 0 0 0 0 9.9904 -0.2611 0.4614 C 0 0 2 0 0 0 0 0 0 0 0 0 9.2983 -0.9666 -0.6995 C 0 0 1 0 0 0 0 0 0 0 0 0 8.2305 0.0644 -1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9365 0.8303 0.1969 C 0 0 1 0 0 0 0 0 0 0 0 0 6.4833 0.9004 0.5262 C 0 0 2 0 0 0 0 0 0 0 0 0 5.9654 2.3252 0.6487 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4737 2.2838 0.7745 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0161 1.4533 1.9531 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5238 1.5077 2.0617 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 0.4667 1.3238 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4941 -0.8596 1.2153 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9444 -0.7057 0.8457 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6047 0.0816 1.9304 C 0 0 2 0 0 0 0 0 0 0 0 0 4.3393 -0.6219 3.2477 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0899 0.1901 1.7799 C 0 0 1 0 0 0 0 0 0 0 0 0 6.7976 -1.1254 1.8221 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2606 -0.8596 2.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8221 0.2679 1.2414 C 0 0 1 0 0 0 0 0 0 0 0 0 9.3333 1.3120 2.2191 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5575 0.2085 1.9348 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5202 0.4049 1.1045 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.3407 1.5576 1.6797 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.3820 1.8809 0.6341 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2216 0.5515 0.5031 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.2834 -0.4319 -0.0557 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8856 -1.7410 -0.4532 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7255 -1.6054 -1.5209 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3456 -0.6893 1.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3483 0.9502 -0.1508 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4446 1.0073 0.6469 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.6675 0.3505 0.1351 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.4564 -0.0171 1.3743 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.8650 1.3257 1.9750 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.9947 2.4663 1.6346 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7989 3.5862 0.9303 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.0530 3.6935 1.5284 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7693 2.3175 1.0875 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.1294 1.1836 3.3421 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.5102 -0.8530 1.1474 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.4840 -1.9626 1.9945 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.4332 -3.2830 1.3207 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.7914 -3.8856 1.1797 C 0 0 1 0 0 0 0 0 0 0 0 0 -10.8737 -2.8233 1.0685 C 0 0 2 0 0 0 0 0 0 0 0 0 -10.8047 -1.8917 2.2680 C 0 0 2 0 0 0 0 0 0 0 0 0 -11.2320 -0.5194 1.8655 C 0 0 0 0 0 0 0 0 0 0 0 0 -11.2737 0.3541 2.9658 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.5601 -1.8671 2.8328 O 0 0 0 0 0 0 0 0 0 0 0 0 -12.0997 -3.4767 1.1149 O 0 0 0 0 0 0 0 0 0 0 0 0 -9.8369 -4.6599 0.0344 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.7157 -4.1482 2.1885 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4268 -0.6265 -0.7668 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.9644 -0.3496 -2.0297 C 0 0 2 0 0 0 0 0 0 0 0 0 -7.7845 -1.4486 -2.6030 C 0 0 2 0 0 0 0 0 0 0 0 0 -8.2318 -1.0662 -3.9932 C 0 0 1 0 0 0 0 0 0 0 0 0 -7.7640 0.2750 -4.4509 C 0 0 2 0 0 0 0 0 0 0 0 0 -6.4018 0.6729 -4.0001 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3579 0.6354 -5.1071 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1530 1.1683 -4.6317 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.9234 -0.0917 -2.9429 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.7014 1.2975 -4.2049 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.8737 -2.0462 -4.9179 O 0 0 0 0 0 0 0 0 0 0 0 0 -8.8507 -1.7833 -1.7895 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2063 2.9266 0.9560 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5261 2.6574 1.9471 O 0 0 0 0 0 0 0 0 0 0 0 0 10.2648 -1.0639 -1.6706 O 0 0 0 0 0 0 0 0 0 0 0 0 11.3428 0.6528 -2.6471 O 0 0 0 0 0 0 0 0 0 0 0 0 11.4489 -0.2785 -3.7031 C 0 0 0 0 0 0 0 0 0 0 0 0 13.2192 -3.0977 -4.2652 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6366 -2.0163 -5.5690 H 0 0 0 0 0 0 0 0 0 0 0 0 11.4576 -2.8428 -4.4021 H 0 0 0 0 0 0 0 0 0 0 0 0 13.5755 -0.7158 -3.7785 H 0 0 0 0 0 0 0 0 0 0 0 0 12.0153 -2.6208 -1.9573 H 0 0 0 0 0 0 0 0 0 0 0 0 13.7893 -2.1590 -2.0623 H 0 0 0 0 0 0 0 0 0 0 0 0 13.3790 0.0626 -1.4168 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6379 -1.0079 -0.1319 H 0 0 0 0 0 0 0 0 0 0 0 0 10.1614 1.5958 -0.7014 H 0 0 0 0 0 0 0 0 0 0 0 0 12.4045 0.6490 1.1391 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6132 2.3199 0.9500 H 0 0 0 0 0 0 0 0 0 0 0 0 12.6937 1.6449 -0.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 10.6625 -0.8971 1.0233 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8421 -1.9142 -0.4088 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3511 -0.3772 -1.5270 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7048 0.7220 -1.8298 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2693 1.9001 0.0377 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9197 0.4518 -0.3286 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2014 2.8195 -0.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4836 2.8925 1.4363 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0173 1.9741 -0.1693 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1163 3.3265 0.9731 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 1.9691 2.8654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2309 1.5648 3.1256 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2149 2.5094 1.6341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5245 0.7943 0.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3992 -1.4112 2.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9421 -1.4640 0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4034 -1.6902 0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9631 -0.1963 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1440 -0.3683 3.9711 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3526 -0.4018 3.6743 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4714 -1.7202 3.0492 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4510 0.8311 2.6368 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4605 -1.8110 2.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6763 -1.6470 0.8292 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7879 -1.8372 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3849 -0.7143 3.1549 H 0 0 0 0 0 0 0 0 0 0 0 0 9.3587 2.3141 1.7911 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7145 1.3658 3.1503 H 0 0 0 0 0 0 0 0 0 0 0 0 10.3385 0.9544 2.5847 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2504 0.7324 0.0790 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8475 1.2302 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.9606 -0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5002 0.3085 1.5644 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6695 -0.0656 -0.8839 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4684 -2.2136 0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0983 -2.5012 -0.7155 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3751 -0.9702 -2.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1455 0.5283 1.6354 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2612 1.1634 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7680 -0.4569 2.1352 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8889 1.5187 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7847 2.9808 2.6562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2802 4.5602 1.0993 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8764 3.4378 -0.1407 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7423 3.8236 0.8231 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6557 1.9496 3.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5685 -1.8431 2.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8286 -3.2904 0.3849 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.0620 -4.5461 2.0501 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.8264 -2.2760 0.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.5079 -2.3027 3.0545 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6563 -0.0509 1.0673 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.2996 -0.5835 1.5116 H 0 0 0 0 0 0 0 0 0 0 0 0 -11.8764 -0.0213 3.6509 H 0 0 0 0 0 0 0 0 0 0 0 0 -12.7963 -2.7551 1.1134 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5977 -4.4499 -0.5604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2735 -4.3983 2.9577 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5272 0.5948 -1.9487 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1309 -2.3596 -2.7108 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3604 -1.0306 -3.9616 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7175 0.2173 -5.5800 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4605 1.7285 -3.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7644 1.2443 -5.9437 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1667 -0.4119 -5.3933 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3418 1.8600 -3.9395 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2327 2.1349 -4.4493 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2718 -2.6979 -4.5203 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8974 -2.7707 -1.6798 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2040 3.1071 1.9261 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8814 3.4437 1.4723 H 0 0 0 0 0 0 0 0 0 0 0 0 11.6195 0.3032 -4.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 10.5143 -0.8644 -3.8115 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 2 3 1 0 3 4 1 0 4 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 8 9 1 0 9 10 1 0 10 11 1 0 11 12 1 0 12 13 1 0 13 14 1 0 14 15 1 0 15 16 1 0 16 17 1 0 17 18 1 0 18 19 1 0 19 20 1 0 20 21 1 1 20 22 1 0 22 23 1 0 23 24 1 0 24 25 1 0 25 26 1 1 17 27 1 0 27 28 1 0 28 29 1 0 29 30 1 0 30 31 1 0 31 32 1 0 32 33 1 0 33 34 1 0 32 35 1 0 31 36 1 0 36 37 1 0 37 38 1 0 38 39 1 0 39 40 1 0 40 41 1 0 41 42 1 0 42 43 1 0 41 44 1 0 40 45 1 0 39 46 1 0 46 47 1 0 47 48 1 0 48 49 1 0 49 50 1 0 50 51 1 0 51 52 1 0 52 53 1 0 51 54 1 0 50 55 1 0 49 56 1 0 48 57 1 0 38 58 1 0 58 59 1 0 59 60 1 0 60 61 1 0 61 62 1 0 62 63 1 0 63 64 1 0 64 65 1 0 63 66 1 0 62 67 1 0 61 68 1 0 60 69 1 0 30 70 1 0 29 71 1 0 9 72 1 0 5 73 1 6 73 74 1 0 74 2 1 0 72 5 1 0 25 8 1 0 35 28 1 0 44 37 1 0 54 47 1 0 66 59 1 0 25 11 1 0 22 12 1 0 20 15 1 0 1 75 1 0 1 76 1 0 1 77 1 0 2 78 1 6 3 79 1 0 3 80 1 0 4 81 1 0 4 82 1 0 6 83 1 6 7 84 1 0 7 85 1 0 7 86 1 0 8 87 1 1 9 88 1 1 10 89 1 0 10 90 1 0 11 91 1 6 12 92 1 6 13 93 1 0 13 94 1 0 14 95 1 0 14 96 1 0 15 97 1 1 16 98 1 0 16 99 1 0 17100 1 6 18101 1 0 18102 1 0 19103 1 0 19104 1 0 21105 1 0 21106 1 0 21107 1 0 22108 1 1 23109 1 0 23110 1 0 24111 1 0 24112 1 0 26113 1 0 26114 1 0 26115 1 0 28116 1 6 29117 1 1 30118 1 6 31119 1 1 32120 1 6 33121 1 0 33122 1 0 34123 1 0 37124 1 1 38125 1 6 39126 1 1 40127 1 6 41128 1 1 42129 1 0 42130 1 0 43131 1 0 45132 1 0 47133 1 1 48134 1 6 49135 1 1 50136 1 6 51137 1 1 52138 1 0 52139 1 0 53140 1 0 55141 1 0 56142 1 0 57143 1 0 59144 1 1 60145 1 6 61146 1 1 62147 1 6 63148 1 1 64149 1 0 64150 1 0 65151 1 0 67152 1 0 68153 1 0 69154 1 0 70155 1 0 71156 1 0 74157 1 0 74158 1 0 M END

Standard InCHIKey	HMQLHCKDYUUVRG-DOYYFJRQSA-N
Standard InCHI	InChI=1S/C51H84O23/c1-20-7-12-51(65-19-20)21(2)32-27(74-51)14-26-24-6-5-22-13-23(8-10-49(22,3)25(24)9-11-50(26,32)4)66-45-41(64)38(61)42(31(18-55)70-45)71-48-44(73-47-40(63)37(60)34(57)29(16-53)68-47)43(35(58)30(17-54)69-48)72-46-39(62)36(59)33(56)28(15-52)67-46/h20-48,52-64H,5-19H2,1-4H3/t20-,21-,22+,23-,24-,25+,26+,27-,28+,29+,30+,31+,32-,33+,34+,35+,36-,37-,38+,39+,40+,41+,42+,43-,44+,45+,46-,47-,48-,49-,50-,51-/m1/s1
SMILES	C[C@@H]1CC[C@@]2([C@H](C)[C@@H]3[C@@H](C[C@H]4[C@@H]5CC[C@H]6C[C@@H](CC[C@@]6(C)[C@H]5CC[C@@]34C)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O[C@@H]3[C@H]([C@@H]([C@H]([C@H](CO)O3)O)O)O)O)O)O2)OC1

Calculated Properties

Physi-Chem Properties

Molecular Weight:	1064.54	Volume:	1007.262 ? Van der Waals volume.
Dense:	1.057	LogP:	0.072 ? The logarithm of the n-octanol/water distribution coefficients.
logD7.4:	0.927 ? The logarithm of the n-octanol/water distribution coefficient at pH=7.4.	LogS:	-2.902 ? The logarithm of aqueous solubility value.
Rotatable Bonds:	12.0	Rigid Bonds:	54.0
TPSA:	355.29 ? Topological Polar Surface Area.	H-Bond Acceptor:	23.0
H-Bond Donor:	13.0	Rings:	10.0
Heavy Atoms:	23.0

MedChem Properties

QED Drug-Likeness Score:	0.087	GASA:	1.0 ? GASA represents the probability of being difficult to synthesize, ranging from 0 to 1.
Synthetic Accessibility Score:	7.179	Fsp³:	1.0
MCE-18:	261.333 ? MCE-18 stands for medicinal chemistry evolution.MCE-18≥45 is considered a suitable value.	Lipinski Rule-of-5:	Accepted
Pfizer Rule:	Rejected	GSK Rule:	Accepted
Golden Triangle Rule:	Accepted	BMS Rule:	1
Chelating Alert:	0	PAINS Alert:	0
Colloidal aggregators:	0.912	Fluc inhibitor:	0.0 ? The fluc inhibitor value is the probability of being fLuc inhibitors, within the range of 0 to 1.
Blue fluorescence:	0.013 ? The blue fluorescence value is the probability of being blue fluorescence, within the range of 0 to 1	Green fluorescence:	0.0 ? The green fluorescence value is the probability of being green fluorescence, within the range of 0 to 1
Reactive compounds:	0.413	Promiscuous compounds:	0.019

ADMET Properties (ADMETlab3.0)

ADMET: Absorption

Caco-2 Permeability:	-7.522	MDCK Permeability:	-4.647
Pgp-inhibitor:	0.0	Pgp-substrate:	0.213
PAMPA:	1.0 ? The experimental data for Peff was logarithmically transformed (logPeff). Molecules with log Peff values below 2.0 were classified as low-permeability (Category 0), while those with log Peff values exceeding 2.5 were classified as high-permeability (Category 1).	Human Intestinal Absorption (HIA):	0.844
20% Bioavailability (F20%):	0.218	30% Bioavailability (F30%):	1.0
50% Bioavailability (F50%):	0.993

ADMET: Distribution

Blood-Brain-Barrier Penetration (BBB):	0.011	MRP1:	0.0
Plasma Protein Binding (PPB):	64.73%	Volume Distribution (VD):	-0.346
Fu:	24.784% ? The fraction unbound in plasms.	OATP1B1 inhibitor:	1.0
OATP1B3 inhibitor:	1.0	BCRP inhibitor:	0.002
BSEP inhibitor:	0.0

ADMET: Metabolism

CYP1A2-inhibitor:	0.0	CYP1A2-substrate:	0.0
CYP2C19-inhibitor:	0.0	CYP2C19-substrate:	0.0
CYP2C9-inhibitor:	0.0	CYP2C9-substrate:	0.0
CYP2D6-inhibitor:	0.0	CYP2D6-substrate:	0.0
CYP3A4-inhibitor:	0.025	CYP3A4-substrate:	1.0
CYP2B6-substrate:	0.0	CYP2C8-inhibitor:	0.166
HLM stability:	0.0 ? Human liver microsomal (HLM) stability. Category 0: stable+ (HLM > 30 min); Category 1: unstable- (HLM ≤ 30 min). The output value is the probability of human liver microsomal instability, where a value closer to 1 indicates a higher likelihood of instability.

ADMET: Excretion

Clearance (CL):

-0.55

Half-life (T1/2):

3.167

ADMET: Toxicity

hERG Blockers:	0.0	hERG Blockers (10um):	0.007
Human Hepatotoxicity (H-HT):	0.609	Drug-induced Liver Injury (DILI):	0.977
AMES Toxicity:	0.758	Rat Oral Acute Toxicity:	0.0
Maximum Recommended Daily Dose:	0.0	Skin Sensitization:	1.0
Carcinogencity:	0.039	Eye Corrosion:	0.0
Eye Irritation:	0.0	Respiratory Toxicity:	0.0
Drug-induced Neurotoxicity:	0.0	Ototoxicity:	1.0
Hematotoxicity:	0.124	Drug-induced Nephrotoxicity:	0.999
Genotoxicity:	0.0	RPMI-8226 Immunitoxicity:	0.367
A549 Cytotoxicity:	0.803	Hek293 Cytotoxicity:	0.359
BCF:	1.459 ? Bioconcentration factors are used for considering secondary poisoning potential and assessing risks to human health via the food chain. The unit is -log10[(mg/L)/(1000*MW)].	IGC50:	3.595 ? 48 hour Tetrahymena pyriformis IGC50. The unit of IGC50 is -log10[(mg/L)/(1000*MW)].
LC50DM:	5.031 ? 48 hour Daphnia magna LC50. The unit of LC50DM is -log10[(mg/L)/(1000*MW)].	LC50FM:	4.083 ? 96 hour fathead minnow LC50. The unit of LC50FM is -log10[(mg/L)/(1000*MW)].

Species Source

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Collection Location	Collection Time	Reference
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[COCONUT]
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[HerDing]
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCMID]
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TCM_Taiwan]
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[TM-MC]
NPO8321	Allium chinense	Species	Amaryllidaceae	Eukaryota	n.a.	n.a.	n.a.	Database[UNPD]

Note for Reference:
In addition to directly collecting NP source organism data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated them from below databases:
☉ UNPD: Universal Natural Products Database [PMID: 23638153].
☉ StreptomeDB: a database of streptomycetes natural products [PMID: 33051671].
☉ TM-MC: a database of medicinal materials and chemical compounds in Northeast Asian traditional medicine [PMID: 26156871].
☉ TCM@Taiwan: a Traditional Chinese Medicine database [PMID: 21253603].
☉ TCMID: a Traditional Chinese Medicine database [PMID: 29106634].
☉ TCMSP: The traditional Chinese medicine systems pharmacology database and analysis platform [PMID: 24735618].
☉ HerDing: a herb recommendation system to treat diseases using genes and chemicals [PMID: 26980517].
☉ MetaboLights: a metabolomics database [PMID: 27010336].
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

NP Quantity Composition/Concentration

Organism ID	Organism Name	Organism Material Preparation	Organism Part	NP Quantity (Standard)	NP Quantity (Minimum)	NP Quantity (Maximum)	Quantity Unit	Reference

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP quantitative records for specific NP domains (e.g., NPS from foods or herbs) from domain-specific databases. These databases include:
☉ DUKE: Dr. Duke's Phytochemical and Ethnobotanical Databases.
☉ PHENOL EXPLORER: is the first comprehensive database on polyphenol content in foods [PMID: 24103452], its homepage can be accessed at here.
☉ FooDB: a database of constituents, chemistry and biology of food species [www.foodb.ca].

Biological Activity

Molecular-level activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vitro activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

In vivo activity

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference

Experimental ADME

Experiment Model	Experiment Tissue	ADME Type	ADME Relation	ADME Value	ADME Unit	Reference

Experimental Toxicity

Quantitative toxicity

Experiment Model	Experiment Organism	Toxicity Type	Toxicity Relation	Toxicity Value	Toxicity Unit	Reference

Common Abbreviations:
LC: Lethal Concentration; LD: Lethal Dose; LT:Lethal Time; NOAEL: No-observed-adverse-effect Level; BMDL: Benchmark Dose Lower Confidence Limit; BMD: Benchmark Dose; BMC:Benchmark Concentration; LOAEL: Lowest Observed Adverse Effect Level; RfD:Reference Dose; RfC:Reference Concentration; MRL: Minimal Risk Level; MEG: Maximum Exposure Guideline; PAC: Protective Action Criteria

Categorical toxicity labels

Hepatotoxicity	Carcinogenicity	Mutagenicity	Cardiotoxicity	Respiratory Toxicity	Eye Irritation	Endocrine Disruption

Note for Reference:
In addition to directly collecting NP quantitative data from primary literature (where reference will provided as NCBI PMID or DOI links), NPASS also integrated NP toxicity records from domain-specific databases. These databases include:
☉ ToxValDB: a curated database that compiles quantitative toxicity values for chemicals from diverse public sources to support toxicological research and risk assessment.
☉ TOXRIC: a comprehensive, free-to-access, online database providing toxicological/feature data. The toxicity labels are retrieved from this database. [PMID: 36400569]

Chemically structural similarity

Similar Active Natural Products in NPASS

Top-200 similar NPs were calculated against the active-NP-set (includes approximately 50,000 NPs with experimentally-derived bioactivity available in NPASS)

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.

● The left chart: Distribution of similarity level between NPC66056 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	29113
0.1-0.2	17863
0.2-0.3	2297
0.3-0.4	334
0.4-0.5	110
0.5-0.6	55
0.6-0.7	41
0.7-0.8	1
0.8-0.85	5
0.85-0.9	2
0.9-0.95	5
0.95-1	0

Similarity Score	Similarity Level	Natural Product ID
0.9231	High Similarity	NPC97700
0.9231	High Similarity	NPC184617
0.9231	High Similarity	NPC30856
0.9059	High Similarity	NPC206003
0.9059	High Similarity	NPC473610
0.881	High Similarity	NPC325828
0.8571	High Similarity	NPC132080
0.837	Intermediate Similarity	NPC475351
0.8351	Intermediate Similarity	NPC116756
0.8333	Intermediate Similarity	NPC107962
0.8265	Intermediate Similarity	NPC232037
0.8182	Intermediate Similarity	NPC470864
0.7849	Intermediate Similarity	NPC125324
0.7843	Intermediate Similarity	NPC233433
0.7788	Intermediate Similarity	NPC470866
0.7778	Intermediate Similarity	NPC115165
0.7692	Intermediate Similarity	NPC250393
0.7573	Intermediate Similarity	NPC83137
0.7527	Intermediate Similarity	NPC107188
0.7474	Intermediate Similarity	NPC6295
0.7473	Intermediate Similarity	NPC234352
0.7363	Intermediate Similarity	NPC297348
0.7363	Intermediate Similarity	NPC249204
0.7363	Intermediate Similarity	NPC48339
0.7363	Intermediate Similarity	NPC141769
0.7363	Intermediate Similarity	NPC477547
0.7339	Intermediate Similarity	NPC220836
0.7333	Intermediate Similarity	NPC477811
0.73	Intermediate Similarity	NPC51172
0.73	Intermediate Similarity	NPC49032
0.7282	Intermediate Similarity	NPC475625
0.7238	Intermediate Similarity	NPC476112
0.7238	Intermediate Similarity	NPC307534
0.7172	Intermediate Similarity	NPC473601
0.7158	Intermediate Similarity	NPC19400
0.7115	Intermediate Similarity	NPC473518
0.7087	Intermediate Similarity	NPC475319
0.7064	Intermediate Similarity	NPC94086
0.7064	Intermediate Similarity	NPC473817
0.7048	Intermediate Similarity	NPC232611
0.703	Intermediate Similarity	NPC92890
0.7021	Intermediate Similarity	NPC477451
0.697	Remote Similarity	NPC160426
0.6961	Remote Similarity	NPC300557
0.6916	Remote Similarity	NPC470862
0.6827	Remote Similarity	NPC98018
0.6827	Remote Similarity	NPC284104
0.6827	Remote Similarity	NPC103616
0.6804	Remote Similarity	NPC211354
0.6789	Remote Similarity	NPC31896
0.6765	Remote Similarity	NPC602423
0.6698	Remote Similarity	NPC470863
0.6637	Remote Similarity	NPC477807
0.6571	Remote Similarity	NPC128572
0.6538	Remote Similarity	NPC477809
0.6436	Remote Similarity	NPC470432
0.6436	Remote Similarity	NPC230507
0.6421	Remote Similarity	NPC485594
0.6417	Remote Similarity	NPC481190
0.6396	Remote Similarity	NPC84111
0.6396	Remote Similarity	NPC287483
0.6396	Remote Similarity	NPC470865
0.6379	Remote Similarity	NPC210569
0.6373	Remote Similarity	NPC195297
0.632	Remote Similarity	NPC481189
0.6289	Remote Similarity	NPC177834
0.6286	Remote Similarity	NPC475643
0.6275	Remote Similarity	NPC485595
0.6262	Remote Similarity	NPC151134
0.6228	Remote Similarity	NPC470867
0.6228	Remote Similarity	NPC262050
0.6224	Remote Similarity	NPC294686
0.6216	Remote Similarity	NPC108072
0.621	Remote Similarity	NPC329807
0.6182	Remote Similarity	NPC309278
0.6168	Remote Similarity	NPC471464
0.6154	Remote Similarity	NPC477808
0.6142	Remote Similarity	NPC329727
0.6098	Remote Similarity	NPC330026
0.6068	Remote Similarity	NPC473505
0.604	Remote Similarity	NPC121453
0.602	Remote Similarity	NPC181845
0.6019	Remote Similarity	NPC6806
0.5965	Remote Similarity	NPC92297
0.5963	Remote Similarity	NPC480555
0.5963	Remote Similarity	NPC150372
0.595	Remote Similarity	NPC305771
0.595	Remote Similarity	NPC94072
0.595	Remote Similarity	NPC169816
0.5941	Remote Similarity	NPC222731
0.5876	Remote Similarity	NPC24960
0.582	Remote Similarity	NPC263359
0.5769	Remote Similarity	NPC264101
0.5714	Remote Similarity	NPC51520
0.5714	Remote Similarity	NPC303069
0.5702	Remote Similarity	NPC15918
0.569	Remote Similarity	NPC480553
0.5688	Remote Similarity	NPC470433
0.5688	Remote Similarity	NPC46190
0.5688	Remote Similarity	NPC171073
0.5664	Remote Similarity	NPC269297
0.5664	Remote Similarity	NPC222202
0.5664	Remote Similarity	NPC475550
0.562	Remote Similarity	NPC273002
0.5615	Remote Similarity	NPC329820
0.5614	Remote Similarity	NPC470861
0.5567	Remote Similarity	NPC277715
0.5565	Remote Similarity	NPC244431
0.5556	Remote Similarity	NPC113044
0.5556	Remote Similarity	NPC283829
0.5556	Remote Similarity	NPC14704
0.5556	Remote Similarity	NPC161676
0.5517	Remote Similarity	NPC480554
0.5481	Remote Similarity	NPC474399
0.5455	Remote Similarity	NPC202898
0.5447	Remote Similarity	NPC79900
0.5385	Remote Similarity	NPC92710
0.5377	Remote Similarity	NPC54619
0.5345	Remote Similarity	NPC475333
0.5345	Remote Similarity	NPC32361
0.5345	Remote Similarity	NPC224098
0.5345	Remote Similarity	NPC208383
0.53	Remote Similarity	NPC473774
0.53	Remote Similarity	NPC481419
0.53	Remote Similarity	NPC481417
0.5299	Remote Similarity	NPC194207
0.5299	Remote Similarity	NPC22779
0.5278	Remote Similarity	NPC215408
0.5221	Remote Similarity	NPC248746
0.5203	Remote Similarity	NPC480556
0.5182	Remote Similarity	NPC141433
0.5175	Remote Similarity	NPC249553
0.5161	Remote Similarity	NPC224314
0.5143	Remote Similarity	NPC291203
0.5143	Remote Similarity	NPC217205
0.5082	Remote Similarity	NPC167183
0.5082	Remote Similarity	NPC232054
0.5043	Remote Similarity	NPC274200

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC66056 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.5 or Top200).

range	Tanimoto Coefficient
0-0.1	7891
0.1-0.2	1172
0.2-0.3	75
0.3-0.4	6
0.4-0.5	4
0.5-0.6	0
0.6-0.7	0
0.7-0.8	1
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.881	High Similarity	NPD8171	Phase 2
0.7474	Intermediate Similarity	NPD8170	Phase 2

Bioactivity similarity

Similar Natural Products in NPASS

Similarity level is defined by Bioactivity similarity was calculated based on bioactivity descriptors of compounds. The bioactivity descriptors were calculated by a recently developed AI algorithm Chemical Checker (CC) [Nature Biotechnology, 38:1087–1096, 2020; Nature Communications, 12:3932, 2021], which evaluated bioactivity similarities at five levels:
☉ A: chemistry similarity;
☉ B: biological targets similarity;
☉ C: networks similarity;
☉ D: cell-based bioactivity similarity;
☉ E: similarity based on clinical data.
Those 5 categories of CC bioactivity descriptors were calculated and then subjected to manifold projection using UMAP algorithm, to project all NPs on a 2-Dimensional space. The current NP was highlighted with a small circle in the 2-D map. Below figures: left-to-right, A-to-E.

A: chemistry similarity

B: biological targets similarity

C: networks similarity

D: cell-based bioactivity similarity

E: similarity based on clinical data